PubChemLite - Schembl6815390 (C28H31ClN4O2S)

Structural Information

Molecular Formula

SMILES

CN(C1CCCCC1)C2=C(C=C(C=C2)NC(=S)NC3=CC=C(C=C3)NC(=O)C4=CC(=CC=C4)OC)Cl

InChI

InChI=1S/C28H31ClN4O2S/c1-33(23-8-4-3-5-9-23)26-16-15-22(18-25(26)29)32-28(36)31-21-13-11-20(12-14-21)30-27(34)19-7-6-10-24(17-19)35-2/h6-7,10-18,23H,3-5,8-9H2,1-2H3,(H,30,34)(H2,31,32,36)

InChIKey

IKJKDVJFMKFRHR-UHFFFAOYSA-N

Compound name

N-[4-[[3-chloro-4-[cyclohexyl(methyl)amino]phenyl]carbamothioylamino]phenyl]-3-methoxybenzamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	523.19288	223.0
[M+Na]+	545.17482	223.9
[M-H]-	521.17832	234.6
[M+NH4]+	540.21942	228.6
[M+K]+	561.14876	217.5
[M+H-H2O]+	505.18286	212.3
[M+HCOO]-	567.18380	234.6
[M+CH3COO]-	581.19945	253.8
[M+Na-2H]-	543.16027	221.3
[M]+	522.18505	222.7
[M]-	522.18615	222.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.19288

223.0

[M+Na]+

545.17482

223.9

[M-H]-

521.17832

234.6

[M+NH4]+

540.21942

228.6

[M+K]+

561.14876

217.5

[M+H-H2O]+

505.18286

212.3

[M+HCOO]-

567.18380

234.6

[M+CH3COO]-

581.19945

253.8

[M+Na-2H]-

543.16027

221.3

[M]+

522.18505

222.7

[M]-

522.18615

222.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Schembl6815390

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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